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NCID-ZINC04204308

 MMsINC code: MMs02383041
Type: Neutral
Formula: C5H6N4O3
SMILES:   O=C1NC(=NC(C)=C1[N+](=O)[O-])N
InChI:   InChI=1/C5H6N4O3/c1-2-3(9(11)12)4(10)8-5(6)7-2/h1H3,(H3,6,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.90496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.128 g/mol  logS: -1.74623  SlogP: -1.0609  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0198918  Sterimol/B1: 2.08998  Sterimol/B2: 2.42955  Sterimol/B3: 2.5063
  Sterimol/B4: 6.17251  Sterimol/L: 10.001 
 
 Surface and Volume Properties
  Accessible surface: 317.817  Positive charged surface: 179.552  Negative charged surface: 138.265  Volume: 131.25
  Hydrophobic surface: 79.2863  Hydrophilic surface: 238.5307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.